(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane

• ChemBase ID: 158409
• Molecular Formular: C63H112O35
• Molecular Mass: 1429.54238
• Monoisotopic Mass: 1428.69841528
• SMILES: COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1OC)OC)COC)COC)COC)COC)COC)COC)OC)OC
• Canonical SMILES: COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2OC)OC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@H](OC)[C@H]3OC)COC
• InChI: InChI=1S/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
• InChIKey: DSDAICPXUXPBCC-MWDJDSKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontane
• IUPAC Traditional name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontane
• Synonyms: 2,3,6-Tri-O-methyl-β-cyclodextrin; Trimethyl-β-cyclodextrin; Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin; 2,3,6-三-O-甲基-β-环糊精; 三甲基-β-环式糊精; 七(2,3,6-三-O-甲基)-β-环糊精

Database IDs

• CAS Number: 55216-11-0
• MDL Number: MFCD00010728
• Beilstein Number: 78748
• PubChem SID: 24873941; 162252545
• PubChem CID: 162771

CALCULATED PROPERTIES

• H Acceptors: 35
• H Donor: 0
• LogD (pH = 5.5): 1.109807
• LogD (pH = 7.4): 1.109807
• Log P: 1.109807
• Molar Refractivity: 326.6683 cm^3
• Polarizability: 136.06331 Å^3
• Polar Surface Area: 323.05 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, slightly turbid, colorless
• Melting Point: 170-178 °C(lit.)
• Optical Rotation: [α]25/D +157±4°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C63H112O35

DETAILS

Sigma Aldrich - 51707

Application
Chiral additive in liquid chromatography for enantiomer resolution.1 Chiral separation of basic drug substances by capillary electrophoresis.2